molecular orbital

[wuhen]

    hello
    I want to do a analysis of  molecular orbital of a system with the hydrid function b3-lyp, after the step aoforce, i add the $ pointval 
 mo 48-49 to the control file, but i don't know how to do next step?  for the tutorial, there only $ridft -proper ,no $dft -proper , how i do next ?
    regards   

[antti_karttunen]

Hello,

If you are using hybrid functionals without the RI-approximation (that is, the dscf module) and you already have the

$pointval mo 48-49

keyword in the control file, it should be sufficient to execute command

dscf -proper

in the calculation directory. This way dscf skips straight to the property calculation part.

Regards,
Antti

[wuhen]

Thanks very much, antti_karttunen, for you help, the problem solved.